1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-[ethyl(methyl)amino]ethan-1-one

• ChemBase编号: 760984
• 分子式: C20H27F2N3O
• 平均质量: 363.4446864
• 单一同位素质量: 363.21221894
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)CN(CC)C
• Canonical SMILES: CCN(CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)C
• InChI: InChI=1S/C20H27F2N3O/c1-3-23(2)12-17(26)25-11-15(14-5-4-6-16(21)18(14)22)20-19(25)13-7-9-24(20)10-8-13/h4-6,13,15,19-20H,3,7-12H2,1-2H3/t15-,19+,20+/m0/s1
• InChIKey: WQOHDHHUEKTBDU-CWFSZBLJSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-[ethyl(methyl)amino]ethan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-[ethyl(methyl)amino]ethanone
• 别名: 2-[(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-N-ethyl-N-methyl-2-oxoethanamine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.7690892
• LogD (pH = 7.4): 1.2193913
• Log P: 1.8877525
• 摩尔折射率: 97.918 cm^3
• 极化性: 37.521328 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 2.78
• LOG S: -4.22
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3